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PUBCHEM-ZINC03147184

 MMsINC code: MMs03001250
Type: Neutral
Formula: C17H25Cl3O3S
SMILES:   ClC(Cl)(Cl)COS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C17H25Cl3O3S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)24(21,22)23-9-17(18,19)20/h7-8,10-12H,9H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.809 g/mol  logS: -8.07407  SlogP: 6.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248227  Sterimol/B1: 2.97705  Sterimol/B2: 3.91127  Sterimol/B3: 5.75508
  Sterimol/B4: 7.47401  Sterimol/L: 14.224 
 
 Surface and Volume Properties
  Accessible surface: 599.925  Positive charged surface: 283.873  Negative charged surface: 316.052  Volume: 362.125
  Hydrophobic surface: 287.766  Hydrophilic surface: 312.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.